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	hartrees
Energy at 0K	-556.657495
Energy at 298.15K	-556.668274
Nuclear repulsion energy	238.564389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3012	18.50
2	A	3140	3005	20.61
3	A	3125	2991	36.68
4	A	3115	2981	28.63
5	A	3076	2944	20.22
6	A	3058	2927	7.26
7	A	3055	2924	25.33
8	A	3047	2917	29.65
9	A	3034	2904	21.53
10	A	2705	2589	3.58
11	A	1507	1442	5.04
12	A	1494	1430	7.58
13	A	1493	1429	4.64
14	A	1489	1425	9.19
15	A	1477	1413	1.27
16	A	1408	1348	12.24
17	A	1406	1346	0.59
18	A	1377	1318	1.24
19	A	1324	1268	10.31
20	A	1304	1248	0.98
21	A	1270	1215	4.42
22	A	1185	1134	1.73
23	A	1132	1084	1.70
24	A	1118	1070	8.00
25	A	1050	1005	0.35
26	A	1008	965	6.28
27	A	971	930	3.05
28	A	875	838	4.58
29	A	860	823	3.85
30	A	786	752	6.85
31	A	621	595	3.27
32	A	450	431	0.42
33	A	367	351	0.75
34	A	325	311	1.77
35	A	251	240	1.51
36	A	234	224	10.83
37	A	223	214	0.92
38	A	213	204	0.18
39	A	113	108	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.957	-1.206	-0.005
H2	1.193	-0.985	1.298
C3	1.215	1.545	-0.015
H4	1.410	1.573	1.057
H5	0.808	2.514	-0.305
C6	0.234	0.438	-0.347
H7	0.080	0.406	-1.427
C8	-1.112	0.641	0.334
H9	-1.427	1.669	0.138
H10	-0.969	0.568	1.414
C11	-2.195	-0.318	-0.116
H12	-2.384	-0.219	-1.185
H13	-1.906	-1.348	0.078
H14	-3.131	-0.122	0.404
H15	2.163	1.398	-0.525

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3423	2.7622	3.0092	3.7343	1.8280	2.3212	2.7935	3.7370	2.9779	3.2768	3.6773	2.8681	4.2486	2.9160
H2	1.3423		2.8500	2.5788	3.8676	2.3771	3.2554	2.9804	3.9051	2.6640	3.7314	4.4203	3.3504	4.4986	3.1529
C3	2.7622	2.8500		1.0897	1.0903	1.5156	2.1398	2.5202	2.6493	2.7869	3.8870	4.1748	4.2566	4.6733	1.0863
H4	3.0092	2.5788	1.0897		1.7610	2.1547	3.0497	2.7837	2.9833	2.6071	4.2366	4.7568	4.5266	4.8906	1.7604
H5	3.7343	3.8676	1.0903	1.7610		2.1540	2.4963	2.7573	2.4306	3.1469	4.1322	4.2932	4.7360	4.7925	1.7687
C6	1.8280	2.3771	1.5156	2.1547	2.1540		1.0913	1.5218	2.1233	2.1369	2.5546	2.8257	2.8199	3.4928	2.1621
H7	2.3212	3.2554	2.1398	3.0497	2.4963	1.0913		2.1395	2.5132	3.0332	2.7240	2.5532	3.0475	3.7338	2.4775
C8	2.7935	2.9804	2.5202	2.7837	2.7573	1.5218	2.1395		1.0927	1.0920	1.5153	2.1599	2.1572	2.1597	3.4691
H9	3.7370	3.9051	2.6493	2.9833	2.4306	2.1233	2.5132	1.0927		1.7466	2.1450	2.4960	3.0551	2.4861	3.6608
H10	2.9779	2.6640	2.7869	2.6071	3.1469	2.1369	3.0332	1.0920	1.7466		2.1517	3.0620	2.5170	2.4841	3.7760
C11	3.2768	3.7314	3.8870	4.2366	4.1322	2.5546	2.7240	1.5153	2.1450	2.1517		1.0897	1.0874	1.0880	4.7018
H12	3.6773	4.4203	4.1748	4.7568	4.2932	2.8257	2.5532	2.1599	2.4960	3.0620	1.0897		1.7594	1.7584	4.8707
H13	2.8681	3.3504	4.2566	4.5266	4.7360	2.8199	3.0475	2.1572	3.0551	2.5170	1.0874	1.7594		1.7630	4.9462
H14	4.2486	4.4986	4.6733	4.8906	4.7925	3.4928	3.7338	2.1597	2.4861	2.4841	1.0880	1.7584	1.7630		5.5856
H15	2.9160	3.1529	1.0863	1.7604	1.7687	2.1621	2.4775	3.4691	3.6608	3.7760	4.7018	4.8707	4.9462	5.5856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.063	S1	C6	H7	102.383
S1	C6	C8	112.694	H2	S1	C6	95.933
C3	C6	H7	109.249	C3	C6	C8	112.141
H4	C3	H5	107.757	H4	C3	C6	110.522
H4	C3	H15	107.993	H5	C3	C6	110.436
H5	C3	H15	108.695	C6	C3	H15	111.326
C6	C8	H9	107.472	C6	C8	H10	108.562
C6	C8	C11	114.520	H7	C6	C8	108.804
C8	C11	H12	110.961	C8	C11	H13	110.883
C8	C11	H14	111.055	H9	C8	H10	106.156
H9	C8	C11	109.595	H10	C8	C11	110.173
H12	C11	H13	107.827	H12	C11	H14	107.701
H13	C11	H14	108.278

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: B1B95/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	-0.190
2	H	0.110
3	C	-0.352
4	H	0.119
5	H	0.115
6	C	-0.104
7	H	0.133
8	C	-0.206
9	H	0.116
10	H	0.123
11	C	-0.359
12	H	0.110
13	H	0.130
14	H	0.119
15	H	0.136

	x	y	z	Total
	-0.542	1.522	0.389	1.662
CHELPG
AIM
ESP

	x	y	z
x	10.731	-0.244	0.184
y	-0.244	10.728	-0.095
z	0.184	-0.095	8.844

<r²>	185.668
(<r²>)^1/2	13.626

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)